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Information card for entry 2239311
Preview
| Coordinates | 2239311.cif |
|---|---|
| Structure factors | 2239311.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | {(3a<i>R</i>,5<i>S</i>,6<i>R</i>,6a<i>R</i>)-5-[(<i>R</i>)-1,2-Dihydroxyethyl]-2,2-dimethyltetrahydrofuro[2,3-<i>d</i>][1,3]dioxol-6-yl}methyl methanesulfonate |
|---|---|
| Formula | C11 H20 O8 S |
| Calculated formula | C11 H20 O8 S |
| SMILES | OC[C@H]([C@H]1O[C@H]2[C@@H]([C@@H]1COS(=O)(=O)C)OC(O2)(C)C)O |
| Title of publication | {(3a<i>R</i>,5<i>S</i>,6<i>R</i>,6a<i>R</i>)-5-[(<i>R</i>)-1,2-Dihydroxyethyl]-2,2-dimethyltetrahydrofuro[2,3-<i>d</i>][1,3]dioxol-6-yl}methyl methanesulfonate |
| Authors of publication | Rjabovs, Vitālijs; Mishnev, Anatoly; Kiselovs, Glebs; Turks, Māris |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o524 - o525 |
| a | 5.5794 ± 0.0001 Å |
| b | 15.6118 ± 0.0003 Å |
| c | 8.0653 ± 0.0002 Å |
| α | 90° |
| β | 98.913 ± 0.001° |
| γ | 90° |
| Cell volume | 694.04 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.0646 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239311.cif 2239311.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239311.cif 2239311.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239311.cif 2239311.hkl |
| 109381 | 2014-04-11 | cif/ hkl/ Adding structures of 2239311 via cif-deposit CGI script. |
2239311.cif 2239311.hkl |
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